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From ESPResSo
Extensible Simulation Package for Research on Soft matter
ESPResSo is a highly versatile software package for the scientific simulation and analysis of coarse-grained atomistic or bead-spring models as they are used in soft matter research, with emphasis on charged systems.
[edit] Features
- ESPResSo can perform Molecular Dynamics simulations of bead-spring models in various ensembles ((N,V,E), (N,V,T), and (N,p,T))
- ESPResSo contains a number of advanced algorithms, e.g.
- DPD thermostat (for hydrodynamics)
- P3M, MMM2D, MMM1D, ELC for electrostatic interactions
- Lattice-Boltzmann for hydrodynamics (under development)
- ESPResSo is open-source and free
- ESPResSo is parallelised, i.e. it can run on many processors in parallel
- ESPResSo is Tcl-script-driven
- License: GPL (GNU public license)
- Computer platform requirements:
- ESPResSo should run on most POSIX operating systems (i.e. most Unix and Linux operating systems). In particular, ESPResSo is developed and tested on GNU/Linux (32-bit/64-bit), AIX and Mac OS X.
- We do not support Windows OSes.
- As ESPResSo has to be manually compiled (no binaries are available!), a C-compiler has to be installed. This is not because we are to lazy to provide binaries, but because the software should be compiled with a certain application in mind.
- ESPResSo requires a not-too-old-version of the the scripting language Tcl/Tk.
- Many methods and analysis routines require the FFTW library.
- For parallel execution, ESPResSo requires an MPI parallel environment, e.g. OpenMPI, LAM/MPI or MPICH.
- ESPResSo has been developed at the Max-Planck-Institut für Polymerforschung (MPI-P) in Mainz.
